2-acetamido-5-(4-methyl-1,4-diazepan-1-yl)benzoic acid

C15H21N3O3 — CID 50782983

IUPAC2-acetamido-5-(4-methyl-1,4-diazepan-1-yl)benzoic acid
SMILESCC(=O)Nc1ccc(N2CCCN(C)CC2)cc1C(=O)O
InChIInChI=1S/C15H21N3O3/c1-11(19)16-14-5-4-12(10-13(14)15(20)21)18-7-3-6-17(2)8-9-18/h4-5,10H,3,6-9H2,1-2H3,(H,16,19)(H,20,21)
InChIKeyADRWALIUYCXNES-UHFFFAOYSA-N
MW291.35 g/mol
LogP1.49
Rot. Bonds3

About 2-acetamido-5-(4-methyl-1,4-diazepan-1-yl)benzoic acid

2-acetamido-5-(4-methyl-1,4-diazepan-1-yl)benzoic acid (PubChem CID 50782983) has the molecular formula C15H21N3O3 and a molecular weight of 291.35 g/mol. Its IUPAC name is 2-acetamido-5-(4-methyl-1,4-diazepan-1-yl)benzoic acid.

Molecular Properties

Compound Name2-acetamido-5-(4-methyl-1,4-diazepan-1-yl)benzoic acid
PubChem CID50782983
Molecular FormulaC15H21N3O3
Molecular Weight291.35 g/mol
Exact Mass291.16
IUPAC Name2-acetamido-5-(4-methyl-1,4-diazepan-1-yl)benzoic acid
SMILESCC(=O)Nc1ccc(N2CCCN(C)CC2)cc1C(=O)O
InChIInChI=1S/C15H21N3O3/c1-11(19)16-14-5-4-12(10-13(14)15(20)21)18-7-3-6-17(2)8-9-18/h4-5,10H,3,6-9H2,1-2H3,(H,16,19)(H,20,21)
InChIKeyADRWALIUYCXNES-UHFFFAOYSA-N
XLogP1.49
TPSA72.88 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.35
LogP ≤ 51.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(2-acetamido-5-methylphenyl)sulfonylamino]-5-(4-methyl-1,4-diazepan-1-yl)benzoic acid
CID 46325375
2-[[2-(4-methoxyphenyl)acetyl]amino]-5-(4-methyl-1,4-diazepan-1-yl)benzoic acid
CID 50782928
2-(3-methylbutanoylamino)-5-(4-methylpiperazin-1-yl)benzoic acid
CID 50782545
2-[(2,5-dimethoxyphenyl)sulfonylamino]-5-(4-methyl-1,4-diazepan-1-yl)benzoic acid
CID 46325306
2-[(3,4-dimethylphenyl)sulfonylamino]-5-(4-methylpiperazin-1-yl)benzoic acid
CID 50780938
2-acetamido-5-[4-[2-(benzylamino)-2-oxoethyl]piperazin-1-yl]benzoic acid
CID 50782397
N-[2-benzoyl-4-(4-methylpiperazin-1-yl)phenyl]-2,2-dimethylpropanamide
CID 18185371
5-hydroxy-2-[[4-(4-methyl-1,4-diazepan-1-yl)benzoyl]amino]-N-(4-methylphenyl)benzamide;methane
CID 157128108
4-(4-methyl-1,4-diazepan-1-yl)benzoic acid;hydrate;hydrochloride
CID 18525908
N-[2-[acetyl(benzyl)amino]-5-(4-methylpiperazin-1-yl)phenyl]acetamide
CID 11516456
N-[5-(4-methylpiperazin-1-yl)-2-(trifluoromethoxy)phenyl]acetamide
CID 59454307
2-[(4-chlorophenyl)sulfonylamino]-5-(4-methylpiperazin-1-yl)benzoic acid;2,2,2-trifluoroacetic acid
CID 146057692

Frequently Asked Questions

What is the IUPAC name of 2-acetamido-5-(4-methyl-1,4-diazepan-1-yl)benzoic acid?
The IUPAC name of 2-acetamido-5-(4-methyl-1,4-diazepan-1-yl)benzoic acid (CID 50782983) is 2-acetamido-5-(4-methyl-1,4-diazepan-1-yl)benzoic acid.
What is the SMILES notation for 2-acetamido-5-(4-methyl-1,4-diazepan-1-yl)benzoic acid?
The canonical SMILES for 2-acetamido-5-(4-methyl-1,4-diazepan-1-yl)benzoic acid is CC(=O)Nc1ccc(N2CCCN(C)CC2)cc1C(=O)O.
What is the InChIKey of 2-acetamido-5-(4-methyl-1,4-diazepan-1-yl)benzoic acid?
The InChIKey is ADRWALIUYCXNES-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3O3/c1-11(19)16-14-5-4-12(10-13(14)15(20)21)18-7-3-6-17(2)8-9-18/h4-5,10H,3,6-9H2,1-2H3,(H,16,19)(H,20,21).
What are the key properties of 2-acetamido-5-(4-methyl-1,4-diazepan-1-yl)benzoic acid?
2-acetamido-5-(4-methyl-1,4-diazepan-1-yl)benzoic acid has a molecular weight of 291.35 g/mol, XLogP of 1.49, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetamido-5-(4-methyl-1,4-diazepan-1-yl)benzoic acid is sourced from PubChem (CID 50782983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).